5-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 696013
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn2c(c1)CN(C/C(=C\CC(C)C)/c1ccccc1)CC2)C(=O)O
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C20H25N3O2/c1-15(2)8-9-17(16-6-4-3-5-7-16)13-22-10-11-23-18(14-22)12-19(21-23)20(24)25/h3-7,9,12,15H,8,10-11,13-14H2,1-2H3,(H,24,25)/b17-9+
• InChIKey: DJXSEODFLYTSQO-RQZCQDPDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1379387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2409549
• LogD (pH = 7.4): 0.78227717
• Log P: 1.2483596
• 摩尔折射率: 111.2606 cm^3
• 极化性: 38.02912 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6